7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

C19H16F2N6O4 — CID 59461753

IUPAC7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(F)(F)C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C19H16F2N6O4/c1-19(20,21)18(30)27-11-6-22-15-14(11)24-8-25-16(15)17(29)23-5-9-2-3-12-10(4-9)26-13(28)7-31-12/h2-4,6,8,22H,5,7H2,1H3,(H,23,29)(H,26,28)(H,27,30)
InChIKeyJAWKMUTYIDOWOP-UHFFFAOYSA-N
MW430.37 g/mol
LogP1.81
Rot. Bonds5

About 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide

7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59461753) has the molecular formula C19H16F2N6O4 and a molecular weight of 430.37 g/mol. Its IUPAC name is 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59461753
Molecular FormulaC19H16F2N6O4
Molecular Weight430.37 g/mol
Exact Mass430.12
IUPAC Name7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(F)(F)C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12
InChIInChI=1S/C19H16F2N6O4/c1-19(20,21)18(30)27-11-6-22-15-14(11)24-8-25-16(15)17(29)23-5-9-2-3-12-10(4-9)26-13(28)7-31-12/h2-4,6,8,22H,5,7H2,1H3,(H,23,29)(H,26,28)(H,27,30)
InChIKeyJAWKMUTYIDOWOP-UHFFFAOYSA-N
XLogP1.81
TPSA138.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59461753) is 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(F)(F)C(=O)Nc1c[nH]c2c(C(=O)NCc3ccc4c(c3)NC(=O)CO4)ncnc12.
What is the InChIKey of 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is JAWKMUTYIDOWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N6O4/c1-19(20,21)18(30)27-11-6-22-15-14(11)24-8-25-16(15)17(29)23-5-9-2-3-12-10(4-9)26-13(28)7-31-12/h2-4,6,8,22H,5,7H2,1H3,(H,23,29)(H,26,28)(H,27,30).
What are the key properties of 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 430.37 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoropropanoylamino)-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59461753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).